(1R,5S,8S)-3-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 593817
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: n1(ncc(c1)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)c1cc(Cl)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-23-18-14-5-6-15(18)12-21(11-14)9-13-8-20-22(10-13)17-4-2-3-16(19)7-17/h2-4,7-8,10,14-15,18H,5-6,9,11-12H2,1H3/t14-,15+,18+
• InChIKey: GGLVEAFKWBPOTF-HWWDLCQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-3-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2692495
• LogD (pH = 7.4): 2.0343142
• Log P: 3.0606132
• Molar Refractivity: 93.2733 cm^3
• Polarizability: 36.599476 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -3.05
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4